ACCESSION: MSBNK-RIKEN_IMS-LQA00161
RECORD_TITLE: PC(18:2/14,15-EpETE); LC-ESI-QTOF; MS2
DATE: 2017.09.05
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PC(18:2/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-26-23-20-19-21-24-27-31-35-44-43(56-44)34-30-9-7-2/h9,12-13,15-16,19,21,23,26-27,30-31,42-44H,6-8,10-11,14,17-18,20,22,24-25,28-29,32-41H2,1-5H3/b13-12-,16-15-,21-19-,26-23-,30-9-,31-27-
CH$LINK: INCHIKEY NXEJMXXDLPGAFF-DOKPLNLMSA-N
CH$LINK: PUBCHEM CID:134754014

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0031000090-70cacb31c99f2bb0bccd
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
  151.1081 6 13
  151.1133 6 13
  163.147 6 13
  163.1505 6 13
  168.0361 12 26
  168.0397 6 13
  168.0415 18 38
  168.0452 6 13
  175.1067 6 13
  175.1401 6 13
  175.1494 6 13
  175.1568 6 13
  177.087 6 13
  177.0889 6 13
  191.1076 12 26
  207.123 6 13
  207.1271 6 13
  207.1291 6 13
  207.1331 12 26
  207.1352 12 26
  207.1372 74 158
  207.1392 6 13
  207.1412 18 38
  207.1432 6 13
  207.1452 6 13
  207.1473 6 13
  209.0978 6 13
  209.112 6 13
  217.1648 6 13
  217.1999 6 13
  219.1244 6 13
  219.1327 6 13
  219.1348 24 51
  219.1369 12 26
  219.1389 6 13
  219.1514 6 13
  219.1722 6 13
  220.145 6 13
  220.1471 6 13
  224.0578 6 13
  224.062 6 13
  224.0662 6 13
  224.0704 6 13
  224.0725 6 13
  224.0767 6 13
  235.1355 12 26
  235.1463 6 13
  247.135 6 13
  247.1394 6 13
  247.146 6 13
  248.1281 6 13
  248.1326 12 26
  248.1348 6 13
  248.137 12 26
  248.1392 6 13
  248.1414 12 26
  248.1436 6 13
  248.1458 6 13
  248.148 6 13
  248.1569 6 13
  249.0525 6 13
  249.0547 6 13
  251.1997 6 13
  251.2086 12 26
  251.2108 6 13
  251.2174 6 13
  255.2034 12 26
  255.2056 37 79
  255.2101 6 13
  255.2123 18 38
  255.2146 12 26
  255.2168 6 13
  255.2325 6 13
  279.2104 6 13
  279.2128 6 13
  279.2151 6 13
  279.2175 48 102
  279.2198 45 96
  279.2222 55 117
  279.2245 70 149
  279.2268 133 283
  279.2292 113 241
  279.2315 127 271
  279.2339 133 283
  279.2362 112 239
  279.2386 85 181
  279.2409 74 158
  279.2433 30 64
  279.2456 12 26
  279.2479 12 26
  279.2503 6 13
  279.255 12 26
  289.2165 6 13
  289.2213 6 13
  299.1876 6 13
  299.1925 6 13
  299.1949 18 38
  299.1973 6 13
  299.1998 18 38
  299.2022 18 38
  299.2046 24 51
  299.207 12 26
  299.2095 6 13
  299.2119 6 13
  299.2167 6 13
  317.1817 6 13
  317.1867 6 13
  317.1892 6 13
  317.1917 6 13
  317.1942 6 13
  317.1967 33 70
  317.1992 24 51
  317.2017 24 51
  317.2042 52 111
  317.2067 70 149
  317.2092 78 166
  317.2117 71 151
  317.2142 66 141
  317.2167 38 81
  317.2191 39 83
  317.2216 30 64
  317.2242 30 64
  317.2267 18 38
  317.2292 12 26
  317.2367 6 13
  342.1122 6 13
  342.1251 6 13
  390.9021 12 26
  452.9435 6 13
  452.9674 6 13
  462.4854 6 13
  462.4884 6 13
  486.2708 6 13
  486.2893 6 13
  486.2955 6 13
  504.2799 6 13
  504.2831 6 13
  504.2894 6 13
  504.2925 18 38
  504.2957 33 70
  504.2988 24 51
  504.3019 6 13
  504.3051 12 26
  504.3083 18 38
  504.3114 32 68
  504.3145 24 51
  504.3177 12 26
  504.3209 18 38
  504.324 6 13
  504.3271 6 13
  504.3303 6 13
  506.225 6 13
  506.2566 6 13
  524.2723 6 13
  524.2787 12 26
  524.2947 6 13
  524.298 6 13
  542.2665 6 13
  542.2697 6 13
  542.2762 6 13
  542.2828 18 38
  542.2861 12 26
  542.2926 12 26
  542.2958 12 26
  542.2991 12 26
  542.3057 12 26
  590.9883 6 13
  590.9918 6 13
  636.689 6 13
  636.696 6 13
  722.6005 6 13
  722.6269 6 13
  733.4272 6 13
  733.4842 6 13
  801.9597 6 13
  801.9915 6 13
  803.5015 6 13
  803.5333 6 13
  804.4599 12 26
  804.4639 6 13
  804.4679 6 13
  804.4719 12 26
  804.4758 30 64
  804.4798 33 70
  804.4838 72 153
  804.4878 85 181
  804.4918 209 445
  804.4957 125 266
  804.4997 232 494
  804.5037 259 552
  804.5077 298 635
  804.5117 469 999
  804.5156 381 812
  804.5196 380 809
  804.5236 334 711
  804.5275 330 703
  804.5316 264 562
  804.5355 213 454
  804.5395 159 339
  804.5435 141 300
  804.5474 61 130
  804.5514 88 187
  804.5554 52 111
  804.5594 41 87
  804.5634 30 64
  804.5673 34 72
  804.5713 6 13
  804.5793 12 26
  804.6867 6 13
  804.7106 6 13
  805.5303 6 13
  805.5702 6 13
  810.5059 6 13
  810.5698 6 13
  817.5165 6 13
  817.5727 6 13
  818.4471 12 26
  819.4586 6 13
  819.4626 6 13
  819.4706 6 13
  819.4747 6 13
  819.4827 24 51
  819.4867 6 13
  819.4907 6 13
  819.4988 6 13
  819.5068 6 13
  875.7552 6 13
  875.7802 6 13
  878.4344 6 13
  878.4551 6 13
  878.505 6 13
  878.5092 6 13
  878.5134 6 13
  878.5175 12 26
  878.5217 12 26
  878.5258 12 26
  878.53 12 26
  878.5341 18 38
  878.5383 48 102
  878.5425 74 158
  878.5466 60 128
  878.5508 46 98
  878.5549 80 170
  878.5591 74 158
  878.5632 32 68
  878.5674 32 68
  878.5715 51 109
  878.5757 24 51
  878.5798 12 26
  878.584 30 64
  878.5882 6 13
  878.5923 12 26
  878.5965 18 38
  878.6006 12 26
  878.6173 6 13
  878.6215 6 13
  878.7004 6 13
//